Crystallography Open Database

Information card for entry 4120231

4120230 << 4120231 >> 4120232

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Coordinates	4120231.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H58 Cl2 O14
Calculated formula	C67 H58 Cl2 O14
Title of publication	Asymmetric Cascade Annulation Based on Enantioselective Oxa-Diels-Alder Cycloaddition of in Situ Generated Isochromenyliums by Cooperative Binary Catalysis of Pd(OAc)2 and (S)-Trip
Authors of publication	Shu-Yan Yu; Hao Zhang; Yang Gao; Lei Mo; Shaozhong Wang; Zhu-Jun Yao
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	11402 - 11407
a	15.563 ± 0.003 Å
b	21.504 ± 0.004 Å
c	17.424 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	5831 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.0391
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.1108
Weighted residual factors for all reflections included in the refinement	0.1117
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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